Pharmacophore & Docking based combined Insilico study of Kappa Opioid Receptor Agonists
نویسندگان
چکیده
The purpose of the study was to compare the binding energy of pharmacophores of different classes targeting to kappa opioid receptor (KOR) with ketazocine and pentazocine which are having good activity on the KOR. The 3D structure of KOR receptor was built by Homology modeling; pharmacophores were characterized by using Ligand scout. Docking studies for the KOR agonists were performed in Autodock4.0. It was observed that 2(3,4-Dichloro-2-methylphenyl)-N-methyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide and 6-(2-{2-(Dimethylamino) methyl] piperidin-1-yl}-2-oxoethyl)-3,4-dihydronaphthalen-1(2H)-one compounds may exhibit better activity than ketazocine. This study states the importance of pharmacophoric groups and their use to enhance drug discovery process prior synthesis.
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